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1,1,3-Triethoxypropane
CAS: 7789-92-6 | C9H20O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7789-92-6
- Molecular Formula
- C9H20O3
- Molecular Mass
- 176.26 g/mol
Identifiers
CAS Registry Number
7789-92-6
SMILES
CCOCCC(OCC)OCC
InChI Key
LGICWIVABSMSDK-UHFFFAOYSA-N
InChI
InChI=1S/C9H20O3/c1-4-10-8-7-9(11-5-2)12-6-3/h9H,4-8H2,1-3H3
Names and Synonyms
- 1,1,3-Triethoxypropane Systematic Name
- Propane, 1,1,3-triethoxy- Synonym
- Propionaldehyde, 3-ethoxy-, diethyl acetal Synonym
- 1,1,3-Triethoxypropane Synonym
- β-Ethoxypropionaldehyde diethyl acetal Synonym
- 3-Ethoxypropionaldehyde diethyl acetal Synonym
- NSC 71868 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.26 g/mol | CAS Common Chemistry |
| 176.25599999999997 g/mol | RDKit | |
| 176.256 g/mol | RDKit | |
| Canonical SMILES | O(CC)CCC(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H20O3/c1-4-10-8-7-9(11-5-2)12-6-3/h9H,4-8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LGICWIVABSMSDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,3-Triethoxypropane | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 1.8121 | RDKit |
| Molar Refractivity | 48.15000000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 176.1412445 g/mol | RDKit |
| Boiling Point | 70 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Related
Related molecules
Other compounds with formula C9H20O3.
